170948
 OpenBabel05082101313D

 35 34  0  0  1  0  0  0  0  0999 V2000
    1.1922    0.1242   -0.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -0.6938   -0.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494    2.2164    0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2181   -1.9362    0.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    0.3455    0.9595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7410   -0.7455    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423    0.3225    2.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861    0.3599   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276   -0.7799   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565   -0.3521   -1.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5318    1.1561   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981    1.0384   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619   -1.1014   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1008   -1.4752   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500    1.5210    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706    1.3172    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730   -1.7347    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180   -0.6136    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    1.1167   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822    0.0044   -1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325   -0.5979    2.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919    0.3840    3.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473    1.1567    2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478   -0.5978   -2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5875   -0.7236   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431   -1.5207    0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2404   -0.3912    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067    1.5413   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942    1.6496   -1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747   -2.2854   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8034   -1.9056   -1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9231   -0.7745   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1885    2.6096    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1727    1.1386    0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5664    1.1254    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  6  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
170948

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
431
95
239
563
107
145
4
5
156
29
10
602
192
358
263
137
244
238
271
423
174
100
528
18
327
1
112
122
86
147
595
82
553
408
299
31
335
462
284
163
252
568
28
388
6
587
415
218
32
351
9
54
234
311
105
596
579
41
198
300
158
25
558
13
195
148
214
310
118
70
90
84
129
182
224
57
65
164
236
393
81
44
143
577
475
97
593
66
278
267
3
150
196
40
228
58
599
12
55
276
34
17
87
22
458
135
157
232
27
494
582
50
268
20
15
230
170
490
115
43

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.06
12 0.66
13 0.66
2 -0.43
3 -0.57
4 -0.57
5 0.28
6 0.28
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 15 hydrophobe
1 3 acceptor
1 4 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00029BC40000005F

>  <PUBCHEM_MMFF94_ENERGY>
17.4342

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15140680298091947173
10498660 4 16733249240435596431
10922049 32 12107793982396695376
11458722 120 18270968921006455313
12932764 1 17416964109444368955
13083527 12 14333109893430827514
13549 16 18334577927936734334
13705890 14 18411703227091541206
14787075 74 9078813191790195238
17041 50 18334570256961821372
17834072 14 16415473831446592880
17834072 8 18410292467383375414
18186145 218 17894907451272397452
1986462 14 18260268577003321175
200 152 17632295649167112838
20645477 70 18342184392617726630
20671657 53 18342187669651107220
20711985 327 15123511423623090530
21501925 9 13614519683746321842
21864079 5 15791726438148846356
23402539 116 18058448707745923560
23557571 272 17979615043111090331
23559900 14 18273492373807811224
32948 21 18334577915088730068
347723 3 17386006118666823536
458136 41 14924220482780762296
4990 188 17822007640276347226
5281201 14 18335425719868129492
58051976 100 18408323293766837223
6049 1 18058159712818937641
633830 44 17095244743550980654
93112 12 18336543905981968871
9882013 296 11241976970813724765

>  <PUBCHEM_SHAPE_MULTIPOLES>
285.22
9.47
1.76
1.42
2.62
0.18
0.62
-1.67
-3.65
-0.34
-0.03
0.03
0.11
0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
536.757

>  <PUBCHEM_SHAPE_VOLUME>
177.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
